Molecule ID: mol20988
SMILES: C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
InChI: InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.74 | Baltruschat ChEMBL | 0 » -1 |
| 8.30 | AttenGpKa training set | 0 » -1 |